55 citations · 117 across the 14 of their papers we have counts for
25 papers
Accurate effective harmonic potential treatment of the high-temperature cubic phase of Hafnia
Sebastian Bichelmaier, Jesús Carrete, Michael Nelhiebel +1
HfO is an important high- dielectric and ferroelectric, exhibiting a complex potential energy landscape with several phases close in energy. It is, however, a strongly anhar…
How do defects limit the ultrahigh thermal conductivity of BAs? A first principles study
Mauro Fava, Nakib Haider Protik, Chunhua Li +6
The promise enabled by BAs high thermal conductivity in power electronics cannot be assessed without taking into account the reduction incurred when doping the material. Using firs…
Machine-learning prediction of infrared spectra of interstellar polycyclic aromatic hydrocarbons
Peter Kovacs, Xiaosi Zhu, Jesus Carrete +2
We design and train a neural network (NN) model to efficiently predict the infrared spectra of interstellar polycyclic aromatic hydrocarbons (PAHs) with a computational cost many o…
Shortcomings of meta-GGA functionals when describing magnetism
Fabien Tran, Guillaume Baudesson, Jesús Carrete +4
Several recent studies have shown that SCAN, a functional belonging to the meta-generalized gradient approximation (MGGA) family, leads to significantly overestimated magnetic mome…
Quantum Self-Consistent Ab-Initio Lattice Dynamics
Ambroise van Roekeghem, Jesús Carrete, Natalio Mingo
The Quantum Self-Consistent Ab-Initio Lattice Dynamics package (QSCAILD) is a python library that computes temperature-dependent effective 2nd and 3rd order interatomic force const…
Growth, charge and thermal transport of flowered graphene
Alessandro Cresti, Jesús Carrete, Hanako Okuno +4
We report on the structural and transport properties of the smallest dislocation loop in graphene, known as a flower defect. First, by means of advanced experimental imaging techni…